GENERAL INFO

Title: 000230484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12NO2P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1009.96850989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1450 -3.2378 1.8293 4.2931

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7281 -102.1972 -98.2146 0.6315 4.1987 7.8359

JOB |

Energies

Energy Value Units
SCF Done: -1009.96848152 Eh
Zero-point correction 0.213136 Eh
Thermal correction to Energy 0.228144 Eh
Thermal correction to Enthalpy 0.229089 Eh
Thermal correction to Gibbs Free Energy 0.168595 Eh
Sum of electronic and zero-point Energies -1009.755346 Eh
Sum of electronic and thermal Energies -1009.740337 Eh
Sum of electronic and thermal Enthalpies -1009.739393 Eh
Sum of electronic and thermal Free Energies -1009.799887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9511 1.4874 3.5221 4.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4109 -98.4859 -100.6100 2.7379 1.1804 -6.6389

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